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Journal of the American Chemical Society|December 19, 2022
Reactivity and Enantioselectivity in NHC Organocatalysis Provide Evidence for the Complex Role of Modifications at the Secondary SphereZayed Alassad, Ashim Nandi, Sebastian Kozuch, et al.Chemical Communications (Cambridge, England)|September 29, 2021
Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisitedSebastian Kozuch, Amir Karton, Said Jalife, et al.Journal of the American Chemical Society|February 24, 2012
A single-site mutation (F429H) converts the enzyme CYP 2B4 into a heme oxygenase: a QM/MM studyDandamudi Usharani, Costantino Zazza, Wenzhen Lai, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|August 9, 2005
Charge-shift bonding--a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approachSason Shaik, David Danovich, Bernard Silvi, et al.Journal of the American Chemical Society|June 14, 2017
Valence Bond Theory Reveals Hidden Delocalized Diradical Character of PolyenesJunjing Gu, Wei Wu, David Danovich, et al.The Journal of Physical Chemistry. B|August 7, 2007
NR transfer reactivity of azo-compound I of P450. How does the nitrogen substituent tune the reactivity of the species toward C-H and C=C activation?Yohann Moreau, Hui Chen, Etienne Derat, et al.The Journal of Physical Chemistry Letters|August 21, 2015
Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation?Wenzhen Lai, Rui Cao, Geng Dong, et al.Physical Chemistry Chemical Physics : PCCP|February 27, 2023
Yet another perspective on hole interactions, part II: lp-hole vs. lp-hole interactionsRahul Shukla, Dongkun Yu, Tiancheng Mu, et al.The Journal of Physical Chemistry. B|March 30, 2010
On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formationPietro Vidossich, Giacomo Fiorin, Mercedes Alfonso-Prieto, et al.Journal of the American Chemical Society|February 12, 2004
Radical clock substrates, their C-H hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior?Devesh Kumar, Samuël P de Visser, Pankaz K Sharma, et al.Pageof 34